Compound Detail
CHEMBL1160364
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O=P(O)(OC[C@H]1O[C@@H](n2cnc3c(NCC(F)(F)F)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1160364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOURNHNDAORFAL-WOUKDFQISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
784.2
MW (Da)
3.05
ALogP
14
HBA
7
HBD
255.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.7244 | nM | 9.14 | Platelet P2T receptor antagonist activity in human platelet assay | 9925726 |
| P2Y purinoceptor 12 | IC50 | = | 0.7943 | nM | 9.1 | Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition ... | 27133596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9925726 | 10.1021/jm981072s | Unchecked | 1 |
| 9925726 | 10.1021/jm981072s | Rattus norvegicus | 1 |
| 27133596 | 10.1016/j.bmcl.2016.04.030 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine